N-(4-bromophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide

C12H12BrN5OS — CID 9150680

IUPACN-(4-bromophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
SMILESC=CCn1nnnc1SCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C12H12BrN5OS/c1-2-7-18-12(15-16-17-18)20-8-11(19)14-10-5-3-9(13)4-6-10/h2-6H,1,7-8H2,(H,14,19)
InChIKeyIXDFRTXVTHBCDM-UHFFFAOYSA-N
MW354.23 g/mol
LogP2.35
Rot. Bonds6

About N-(4-bromophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide

N-(4-bromophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide (PubChem CID 9150680) has the molecular formula C12H12BrN5OS and a molecular weight of 354.23 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
PubChem CID9150680
Molecular FormulaC12H12BrN5OS
Molecular Weight354.23 g/mol
Exact Mass352.99
IUPAC NameN-(4-bromophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
SMILESC=CCn1nnnc1SCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C12H12BrN5OS/c1-2-7-18-12(15-16-17-18)20-8-11(19)14-10-5-3-9(13)4-6-10/h2-6H,1,7-8H2,(H,14,19)
InChIKeyIXDFRTXVTHBCDM-UHFFFAOYSA-N
XLogP2.35
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
CID 16648821
N-(3-chloro-4-methylphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
CID 9151502
N-[4-[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]phenyl]propanamide
CID 60564011
N-[4-methyl-3-(methylsulfamoyl)phenyl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
CID 55996123
N-(2,4-dichlorophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
CID 9150641
N-(4-acetamidophenyl)-2-(1-ethyltetrazol-5-yl)sulfanylacetamide
CID 1239751
2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 4274871
N-(4-bromophenyl)-2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2209449
N-(2,5-dimethoxyphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
CID 35141887
N-(4-bromophenyl)-2-[[5-(3,5-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 39855442
N-(4-bromophenyl)-2-[[5-(3,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378551
ethyl 4-[[2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 19729521

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-(4-bromophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide (CID 9150680) is N-(4-bromophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-(4-bromophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide is C=CCn1nnnc1SCC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is IXDFRTXVTHBCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN5OS/c1-2-7-18-12(15-16-17-18)20-8-11(19)14-10-5-3-9(13)4-6-10/h2-6H,1,7-8H2,(H,14,19).
What are the key properties of N-(4-bromophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide?
N-(4-bromophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 354.23 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 9150680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).